{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[(3,4-dimethoxyphenyl)methyl]methylamine

• ChemBase编号: 433326
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: n1c(noc1CN(Cc1cc(c(cc1)OC)OC)C)c1cc(Cl)ccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(Cc1onc(n1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H20ClN3O3/c1-23(11-13-7-8-16(24-2)17(9-13)25-3)12-18-21-19(22-26-18)14-5-4-6-15(20)10-14/h4-10H,11-12H2,1-3H3
• InChIKey: LQVNQCIPPGNSSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[(3,4-dimethoxyphenyl)methyl]methylamine
• IUPAC传统名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[(3,4-dimethoxyphenyl)methyl]methylamine
• 别名: 1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethoxybenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9194083
• LogD (pH = 7.4): 4.066073
• Log P: 4.1452036
• 摩尔折射率: 112.2987 cm^3
• 极化性: 39.264507 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.57
• LOG S: -2.74
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5